USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl -161:sc= -0.0135 (180deg=-0.237) USER MOD Single : A 5 THR OG1 : rot -25:sc= 0.499 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -48:sc= 1.12 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= -0.0614 (180deg=-0.38) USER MOD Single : A 36 ASN : amide:sc= -0.389 K(o=-0.39,f=-1.3) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.610 0.907 -8.731 1.00 0.00 N ATOM 2 CA GLY A 1 1.890 2.036 -7.864 1.00 0.00 C ATOM 3 C GLY A 1 1.139 1.958 -6.550 1.00 0.00 C ATOM 4 O GLY A 1 1.738 1.747 -5.496 1.00 0.00 O ATOM 0 H1 GLY A 1 2.147 1.007 -9.616 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.889 0.026 -8.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.593 0.878 -8.945 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.961 2.080 -7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.623 2.960 -8.377 1.00 0.00 H new ATOM 8 N SER A 2 -0.178 2.131 -6.611 1.00 0.00 N ATOM 9 CA SER A 2 -1.012 2.085 -5.416 1.00 0.00 C ATOM 10 C SER A 2 -0.635 3.202 -4.448 1.00 0.00 C ATOM 11 O SER A 2 0.434 3.801 -4.559 1.00 0.00 O ATOM 12 CB SER A 2 -0.874 0.727 -4.725 1.00 0.00 C ATOM 13 OG SER A 2 -2.089 -0.001 -4.785 1.00 0.00 O ATOM 0 H SER A 2 -0.690 2.304 -7.476 1.00 0.00 H new ATOM 0 HA SER A 2 -2.049 2.226 -5.720 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.078 0.153 -5.200 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.584 0.873 -3.684 1.00 0.00 H new ATOM 0 HG SER A 2 -1.975 -0.866 -4.338 1.00 0.00 H new ATOM 19 N MET A 3 -1.522 3.477 -3.497 1.00 0.00 N ATOM 20 CA MET A 3 -1.283 4.521 -2.507 1.00 0.00 C ATOM 21 C MET A 3 -1.142 5.884 -3.178 1.00 0.00 C ATOM 22 O MET A 3 -0.047 6.442 -3.247 1.00 0.00 O ATOM 23 CB MET A 3 -0.024 4.206 -1.697 1.00 0.00 C ATOM 24 CG MET A 3 -0.002 2.795 -1.132 1.00 0.00 C ATOM 25 SD MET A 3 0.248 2.765 0.653 1.00 0.00 S ATOM 26 CE MET A 3 1.857 3.540 0.784 1.00 0.00 C ATOM 0 H MET A 3 -2.413 2.991 -3.391 1.00 0.00 H new ATOM 0 HA MET A 3 -2.140 4.553 -1.835 1.00 0.00 H new ATOM 0 HB2 MET A 3 0.851 4.348 -2.331 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.058 4.919 -0.876 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.942 2.297 -1.372 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.792 2.227 -1.616 1.00 0.00 H new ATOM 0 HE1 MET A 3 2.299 3.300 1.751 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.504 3.172 -0.012 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.749 4.621 0.693 1.00 0.00 H new ATOM 36 N ILE A 4 -2.257 6.414 -3.671 1.00 0.00 N ATOM 37 CA ILE A 4 -2.257 7.711 -4.335 1.00 0.00 C ATOM 38 C ILE A 4 -1.738 8.804 -3.406 1.00 0.00 C ATOM 39 O ILE A 4 -2.236 8.978 -2.294 1.00 0.00 O ATOM 40 CB ILE A 4 -3.666 8.094 -4.822 1.00 0.00 C ATOM 41 CG1 ILE A 4 -4.657 8.069 -3.657 1.00 0.00 C ATOM 42 CG2 ILE A 4 -4.118 7.153 -5.929 1.00 0.00 C ATOM 43 CD1 ILE A 4 -5.217 9.431 -3.311 1.00 0.00 C ATOM 0 H ILE A 4 -3.171 5.965 -3.623 1.00 0.00 H new ATOM 0 HA ILE A 4 -1.595 7.624 -5.196 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.632 9.107 -5.224 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -5.480 7.399 -3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.162 7.655 -2.779 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.116 7.437 -6.263 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.423 7.217 -6.767 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.139 6.131 -5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.912 9.337 -2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.402 10.099 -3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.741 9.839 -4.175 1.00 0.00 H new ATOM 55 N THR A 5 -0.733 9.540 -3.871 1.00 0.00 N ATOM 56 CA THR A 5 -0.146 10.617 -3.084 1.00 0.00 C ATOM 57 C THR A 5 0.607 11.601 -3.972 1.00 0.00 C ATOM 58 O THR A 5 1.837 11.659 -3.972 1.00 0.00 O ATOM 59 CB THR A 5 0.816 10.070 -2.013 1.00 0.00 C ATOM 60 OG1 THR A 5 0.175 9.032 -1.263 1.00 0.00 O ATOM 61 CG2 THR A 5 1.265 11.178 -1.073 1.00 0.00 C ATOM 0 H THR A 5 -0.309 9.409 -4.789 1.00 0.00 H new ATOM 0 HA THR A 5 -0.970 11.134 -2.592 1.00 0.00 H new ATOM 0 HB THR A 5 1.693 9.665 -2.517 1.00 0.00 H new ATOM 0 HG1 THR A 5 -0.796 9.160 -1.291 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.944 10.768 -0.325 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.778 11.953 -1.643 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.395 11.609 -0.576 1.00 0.00 H new ATOM 69 N PRO A 6 -0.146 12.394 -4.749 1.00 0.00 N ATOM 70 CA PRO A 6 0.430 13.391 -5.656 1.00 0.00 C ATOM 71 C PRO A 6 1.063 14.559 -4.908 1.00 0.00 C ATOM 72 O PRO A 6 0.924 14.676 -3.690 1.00 0.00 O ATOM 73 CB PRO A 6 -0.775 13.867 -6.471 1.00 0.00 C ATOM 74 CG PRO A 6 -1.950 13.613 -5.593 1.00 0.00 C ATOM 75 CD PRO A 6 -1.617 12.379 -4.802 1.00 0.00 C ATOM 0 HA PRO A 6 1.234 12.974 -6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.690 14.924 -6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.858 13.321 -7.411 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.135 14.461 -4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.854 13.466 -6.184 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.055 12.411 -3.805 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.992 11.478 -5.287 1.00 0.00 H new ATOM 83 N SER A 7 1.756 15.422 -5.643 1.00 0.00 N ATOM 84 CA SER A 7 2.413 16.580 -5.048 1.00 0.00 C ATOM 85 C SER A 7 1.894 17.875 -5.664 1.00 0.00 C ATOM 86 O SER A 7 2.593 18.889 -5.689 1.00 0.00 O ATOM 87 CB SER A 7 3.929 16.485 -5.234 1.00 0.00 C ATOM 88 OG SER A 7 4.442 15.303 -4.643 1.00 0.00 O ATOM 0 H SER A 7 1.877 15.341 -6.653 1.00 0.00 H new ATOM 0 HA SER A 7 2.185 16.588 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.170 16.498 -6.297 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.409 17.356 -4.788 1.00 0.00 H new ATOM 0 HG SER A 7 5.412 15.265 -4.777 1.00 0.00 H new ATOM 94 N CYS A 8 0.663 17.834 -6.162 1.00 0.00 N ATOM 95 CA CYS A 8 0.048 19.003 -6.780 1.00 0.00 C ATOM 96 C CYS A 8 -1.473 18.877 -6.789 1.00 0.00 C ATOM 97 O CYS A 8 -2.016 17.787 -6.608 1.00 0.00 O ATOM 98 CB CYS A 8 0.564 19.181 -8.209 1.00 0.00 C ATOM 99 SG CYS A 8 0.727 20.919 -8.729 1.00 0.00 S ATOM 0 H CYS A 8 0.071 17.003 -6.150 1.00 0.00 H new ATOM 0 HA CYS A 8 0.319 19.879 -6.191 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.535 18.694 -8.297 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.112 18.670 -8.894 1.00 0.00 H new ATOM 104 N GLN A 9 -2.153 19.999 -6.999 1.00 0.00 N ATOM 105 CA GLN A 9 -3.611 20.014 -7.031 1.00 0.00 C ATOM 106 C GLN A 9 -4.121 20.689 -8.300 1.00 0.00 C ATOM 107 O GLN A 9 -3.351 21.288 -9.050 1.00 0.00 O ATOM 108 CB GLN A 9 -4.161 20.734 -5.799 1.00 0.00 C ATOM 109 CG GLN A 9 -3.651 22.158 -5.648 1.00 0.00 C ATOM 110 CD GLN A 9 -4.730 23.120 -5.191 1.00 0.00 C ATOM 111 OE1 GLN A 9 -5.246 23.913 -5.979 1.00 0.00 O ATOM 112 NE2 GLN A 9 -5.079 23.053 -3.911 1.00 0.00 N ATOM 0 H GLN A 9 -1.718 20.909 -7.150 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.960 18.982 -7.026 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.249 20.751 -5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.896 20.166 -4.908 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.830 22.172 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.247 22.498 -6.602 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.625 22.380 -3.293 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.801 23.674 -3.546 1.00 0.00 H new ATOM 121 N LYS A 10 -5.425 20.587 -8.535 1.00 0.00 N ATOM 122 CA LYS A 10 -6.040 21.188 -9.712 1.00 0.00 C ATOM 123 C LYS A 10 -5.502 20.554 -10.991 1.00 0.00 C ATOM 124 O LYS A 10 -4.818 19.532 -10.948 1.00 0.00 O ATOM 125 CB LYS A 10 -5.784 22.697 -9.733 1.00 0.00 C ATOM 126 CG LYS A 10 -7.044 23.526 -9.911 1.00 0.00 C ATOM 127 CD LYS A 10 -6.747 24.857 -10.581 1.00 0.00 C ATOM 128 CE LYS A 10 -5.875 25.740 -9.702 1.00 0.00 C ATOM 129 NZ LYS A 10 -5.402 26.951 -10.428 1.00 0.00 N ATOM 0 H LYS A 10 -6.077 20.093 -7.925 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.114 21.008 -9.661 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.297 22.987 -8.802 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.090 22.928 -10.541 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.765 22.969 -10.510 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.505 23.702 -8.939 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.247 24.683 -11.534 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.682 25.371 -10.802 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.438 26.043 -8.819 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.016 25.168 -9.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.811 27.527 -9.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.843 26.663 -11.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.221 27.510 -10.741 1.00 0.00 H new ATOM 143 N GLY A 11 -5.815 21.167 -12.128 1.00 0.00 N ATOM 144 CA GLY A 11 -5.354 20.648 -13.402 1.00 0.00 C ATOM 145 C GLY A 11 -3.849 20.469 -13.445 1.00 0.00 C ATOM 146 O GLY A 11 -3.334 19.678 -14.235 1.00 0.00 O ATOM 0 H GLY A 11 -6.380 22.014 -12.190 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.836 19.690 -13.597 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.659 21.326 -14.199 1.00 0.00 H new ATOM 150 N TYR A 12 -3.143 21.206 -12.595 1.00 0.00 N ATOM 151 CA TYR A 12 -1.688 21.127 -12.541 1.00 0.00 C ATOM 152 C TYR A 12 -1.235 19.767 -12.019 1.00 0.00 C ATOM 153 O TYR A 12 -1.992 19.061 -11.353 1.00 0.00 O ATOM 154 CB TYR A 12 -1.129 22.240 -11.653 1.00 0.00 C ATOM 155 CG TYR A 12 -1.150 23.604 -12.305 1.00 0.00 C ATOM 156 CD1 TYR A 12 -2.343 24.171 -12.735 1.00 0.00 C ATOM 157 CD2 TYR A 12 0.023 24.325 -12.491 1.00 0.00 C ATOM 158 CE1 TYR A 12 -2.367 25.417 -13.332 1.00 0.00 C ATOM 159 CE2 TYR A 12 0.008 25.572 -13.085 1.00 0.00 C ATOM 160 CZ TYR A 12 -1.189 26.113 -13.504 1.00 0.00 C ATOM 161 OH TYR A 12 -1.208 27.355 -14.098 1.00 0.00 O ATOM 0 H TYR A 12 -3.554 21.865 -11.934 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.304 21.252 -13.554 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.705 22.280 -10.729 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.103 21.994 -11.379 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.267 23.629 -12.600 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.963 23.903 -12.166 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.303 25.843 -13.662 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.929 26.120 -13.220 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.296 27.710 -14.143 1.00 0.00 H new ATOM 171 N PHE A 13 0.007 19.408 -12.326 1.00 0.00 N ATOM 172 CA PHE A 13 0.564 18.132 -11.889 1.00 0.00 C ATOM 173 C PHE A 13 2.057 18.260 -11.602 1.00 0.00 C ATOM 174 O PHE A 13 2.750 19.115 -12.155 1.00 0.00 O ATOM 175 CB PHE A 13 0.328 17.058 -12.952 1.00 0.00 C ATOM 176 CG PHE A 13 1.464 16.915 -13.923 1.00 0.00 C ATOM 177 CD1 PHE A 13 1.790 17.950 -14.785 1.00 0.00 C ATOM 178 CD2 PHE A 13 2.207 15.747 -13.975 1.00 0.00 C ATOM 179 CE1 PHE A 13 2.836 17.822 -15.680 1.00 0.00 C ATOM 180 CE2 PHE A 13 3.254 15.613 -14.867 1.00 0.00 C ATOM 181 CZ PHE A 13 3.569 16.652 -15.721 1.00 0.00 C ATOM 0 H PHE A 13 0.647 19.982 -12.875 1.00 0.00 H new ATOM 0 HA PHE A 13 0.059 17.840 -10.968 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.160 16.101 -12.459 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.582 17.297 -13.503 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.220 18.867 -14.757 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.965 14.931 -13.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.080 18.636 -16.346 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.825 14.697 -14.896 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.387 16.550 -16.419 1.00 0.00 H new ATOM 191 N PRO A 14 2.565 17.392 -10.715 1.00 0.00 N ATOM 192 CA PRO A 14 3.980 17.386 -10.334 1.00 0.00 C ATOM 193 C PRO A 14 4.884 16.911 -11.466 1.00 0.00 C ATOM 194 O PRO A 14 4.516 16.024 -12.237 1.00 0.00 O ATOM 195 CB PRO A 14 4.028 16.403 -9.162 1.00 0.00 C ATOM 196 CG PRO A 14 2.862 15.501 -9.377 1.00 0.00 C ATOM 197 CD PRO A 14 1.797 16.346 -10.018 1.00 0.00 C ATOM 0 HA PRO A 14 4.339 18.385 -10.085 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.964 15.845 -9.152 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.956 16.922 -8.206 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.131 14.661 -10.017 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.513 15.083 -8.433 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.187 15.766 -10.711 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.121 16.771 -9.276 1.00 0.00 H new ATOM 205 N CYS A 15 6.069 17.505 -11.560 1.00 0.00 N ATOM 206 CA CYS A 15 7.027 17.142 -12.598 1.00 0.00 C ATOM 207 C CYS A 15 7.670 15.792 -12.296 1.00 0.00 C ATOM 208 O CYS A 15 8.832 15.722 -11.897 1.00 0.00 O ATOM 209 CB CYS A 15 8.107 18.218 -12.723 1.00 0.00 C ATOM 210 SG CYS A 15 7.846 19.377 -14.104 1.00 0.00 S ATOM 0 H CYS A 15 6.389 18.240 -10.930 1.00 0.00 H new ATOM 0 HA CYS A 15 6.490 17.065 -13.543 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.151 18.783 -11.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.075 17.733 -12.848 1.00 0.00 H new ATOM 215 N GLY A 16 6.906 14.721 -12.491 1.00 0.00 N ATOM 216 CA GLY A 16 7.419 13.388 -12.235 1.00 0.00 C ATOM 217 C GLY A 16 7.827 13.191 -10.789 1.00 0.00 C ATOM 218 O GLY A 16 6.996 12.871 -9.941 1.00 0.00 O ATOM 0 H GLY A 16 5.942 14.753 -12.822 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.658 12.653 -12.498 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.278 13.203 -12.880 1.00 0.00 H new ATOM 222 N ASN A 17 9.112 13.382 -10.507 1.00 0.00 N ATOM 223 CA ASN A 17 9.629 13.221 -9.153 1.00 0.00 C ATOM 224 C ASN A 17 10.026 14.569 -8.559 1.00 0.00 C ATOM 225 O ASN A 17 10.100 14.725 -7.339 1.00 0.00 O ATOM 226 CB ASN A 17 10.833 12.277 -9.153 1.00 0.00 C ATOM 227 CG ASN A 17 10.429 10.825 -8.977 1.00 0.00 C ATOM 228 OD1 ASN A 17 9.729 10.258 -9.815 1.00 0.00 O ATOM 229 ND2 ASN A 17 10.871 10.218 -7.881 1.00 0.00 N ATOM 0 H ASN A 17 9.814 13.648 -11.198 1.00 0.00 H new ATOM 0 HA ASN A 17 8.839 12.791 -8.538 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.379 12.389 -10.090 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.514 12.562 -8.351 1.00 0.00 H new ATOM 0 HD21 ASN A 17 10.632 9.242 -7.707 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.449 10.728 -7.213 1.00 0.00 H new ATOM 236 N LEU A 18 10.280 15.541 -9.428 1.00 0.00 N ATOM 237 CA LEU A 18 10.670 16.877 -8.990 1.00 0.00 C ATOM 238 C LEU A 18 9.560 17.525 -8.169 1.00 0.00 C ATOM 239 O LEU A 18 8.493 16.942 -7.976 1.00 0.00 O ATOM 240 CB LEU A 18 11.005 17.753 -10.198 1.00 0.00 C ATOM 241 CG LEU A 18 12.462 17.731 -10.660 1.00 0.00 C ATOM 242 CD1 LEU A 18 12.641 18.587 -11.904 1.00 0.00 C ATOM 243 CD2 LEU A 18 13.382 18.207 -9.545 1.00 0.00 C ATOM 0 H LEU A 18 10.223 15.429 -10.440 1.00 0.00 H new ATOM 0 HA LEU A 18 11.555 16.783 -8.361 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.376 17.443 -11.032 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.736 18.782 -9.961 1.00 0.00 H new ATOM 0 HG LEU A 18 12.728 16.704 -10.910 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.684 18.559 -12.218 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.011 18.201 -12.705 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.356 19.616 -11.682 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.415 18.185 -9.891 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.115 19.226 -9.263 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.275 17.552 -8.680 1.00 0.00 H new ATOM 255 N THR A 19 9.817 18.738 -7.689 1.00 0.00 N ATOM 256 CA THR A 19 8.841 19.467 -6.890 1.00 0.00 C ATOM 257 C THR A 19 8.208 20.598 -7.692 1.00 0.00 C ATOM 258 O THR A 19 7.670 21.550 -7.126 1.00 0.00 O ATOM 259 CB THR A 19 9.481 20.052 -5.616 1.00 0.00 C ATOM 260 OG1 THR A 19 8.480 20.685 -4.812 1.00 0.00 O ATOM 261 CG2 THR A 19 10.566 21.057 -5.969 1.00 0.00 C ATOM 0 H THR A 19 10.694 19.236 -7.840 1.00 0.00 H new ATOM 0 HA THR A 19 8.070 18.752 -6.605 1.00 0.00 H new ATOM 0 HB THR A 19 9.934 19.235 -5.054 1.00 0.00 H new ATOM 0 HG1 THR A 19 7.932 21.272 -5.374 1.00 0.00 H new ATOM 0 HG21 THR A 19 11.003 21.457 -5.054 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.341 20.565 -6.557 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.133 21.871 -6.550 1.00 0.00 H new ATOM 269 N LYS A 20 8.275 20.489 -9.015 1.00 0.00 N ATOM 270 CA LYS A 20 7.707 21.502 -9.897 1.00 0.00 C ATOM 271 C LYS A 20 6.286 21.130 -10.307 1.00 0.00 C ATOM 272 O LYS A 20 5.927 19.953 -10.343 1.00 0.00 O ATOM 273 CB LYS A 20 8.581 21.672 -11.141 1.00 0.00 C ATOM 274 CG LYS A 20 8.071 22.731 -12.103 1.00 0.00 C ATOM 275 CD LYS A 20 9.129 23.113 -13.124 1.00 0.00 C ATOM 276 CE LYS A 20 8.502 23.640 -14.406 1.00 0.00 C ATOM 277 NZ LYS A 20 8.177 25.090 -14.308 1.00 0.00 N ATOM 0 H LYS A 20 8.717 19.708 -9.500 1.00 0.00 H new ATOM 0 HA LYS A 20 7.674 22.446 -9.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.593 21.932 -10.831 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.643 20.718 -11.664 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.185 22.360 -12.618 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.768 23.616 -11.544 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.787 23.872 -12.701 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.748 22.245 -13.351 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.186 23.476 -15.239 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.594 23.078 -14.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.752 25.412 -15.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.505 25.243 -13.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.047 25.629 -14.125 1.00 0.00 H new ATOM 291 N CYS A 21 5.482 22.141 -10.618 1.00 0.00 N ATOM 292 CA CYS A 21 4.100 21.921 -11.027 1.00 0.00 C ATOM 293 C CYS A 21 3.817 22.591 -12.369 1.00 0.00 C ATOM 294 O CYS A 21 4.019 23.795 -12.529 1.00 0.00 O ATOM 295 CB CYS A 21 3.139 22.458 -9.964 1.00 0.00 C ATOM 296 SG CYS A 21 2.690 21.242 -8.685 1.00 0.00 S ATOM 0 H CYS A 21 5.764 23.121 -10.595 1.00 0.00 H new ATOM 0 HA CYS A 21 3.946 20.847 -11.137 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.594 23.324 -9.483 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.230 22.806 -10.454 1.00 0.00 H new ATOM 301 N LEU A 22 3.348 21.802 -13.330 1.00 0.00 N ATOM 302 CA LEU A 22 3.037 22.318 -14.659 1.00 0.00 C ATOM 303 C LEU A 22 1.541 22.583 -14.803 1.00 0.00 C ATOM 304 O LEU A 22 0.714 22.020 -14.086 1.00 0.00 O ATOM 305 CB LEU A 22 3.497 21.329 -15.731 1.00 0.00 C ATOM 306 CG LEU A 22 4.967 21.421 -16.142 1.00 0.00 C ATOM 307 CD1 LEU A 22 5.516 20.041 -16.471 1.00 0.00 C ATOM 308 CD2 LEU A 22 5.131 22.359 -17.329 1.00 0.00 C ATOM 0 H LEU A 22 3.175 20.804 -13.214 1.00 0.00 H new ATOM 0 HA LEU A 22 3.569 23.260 -14.791 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.303 20.318 -15.372 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.882 21.475 -16.619 1.00 0.00 H new ATOM 0 HG LEU A 22 5.535 21.825 -15.304 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.563 20.126 -16.761 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.433 19.398 -15.595 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.945 19.609 -17.293 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.183 22.412 -17.608 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.551 21.984 -18.172 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.776 23.354 -17.058 1.00 0.00 H new ATOM 320 N PRO A 23 1.185 23.460 -15.753 1.00 0.00 N ATOM 321 CA PRO A 23 -0.212 23.818 -16.016 1.00 0.00 C ATOM 322 C PRO A 23 -0.996 22.670 -16.643 1.00 0.00 C ATOM 323 O PRO A 23 -0.424 21.648 -17.022 1.00 0.00 O ATOM 324 CB PRO A 23 -0.100 24.987 -16.997 1.00 0.00 C ATOM 325 CG PRO A 23 1.213 24.791 -17.672 1.00 0.00 C ATOM 326 CD PRO A 23 2.118 24.169 -16.645 1.00 0.00 C ATOM 0 HA PRO A 23 -0.750 24.063 -15.100 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.919 24.980 -17.716 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.139 25.945 -16.478 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.111 24.145 -18.544 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.616 25.740 -18.024 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.835 23.486 -17.102 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.694 24.923 -16.107 1.00 0.00 H new ATOM 334 N ARG A 24 -2.309 22.846 -16.750 1.00 0.00 N ATOM 335 CA ARG A 24 -3.172 21.824 -17.330 1.00 0.00 C ATOM 336 C ARG A 24 -3.019 21.781 -18.848 1.00 0.00 C ATOM 337 O ARG A 24 -3.206 20.736 -19.471 1.00 0.00 O ATOM 338 CB ARG A 24 -4.633 22.090 -16.962 1.00 0.00 C ATOM 339 CG ARG A 24 -5.237 23.280 -17.689 1.00 0.00 C ATOM 340 CD ARG A 24 -6.074 22.839 -18.880 1.00 0.00 C ATOM 341 NE ARG A 24 -7.450 22.534 -18.499 1.00 0.00 N ATOM 342 CZ ARG A 24 -8.376 23.462 -18.285 1.00 0.00 C ATOM 343 NH1 ARG A 24 -8.074 24.746 -18.414 1.00 0.00 N ATOM 344 NH2 ARG A 24 -9.607 23.106 -17.942 1.00 0.00 N ATOM 0 H ARG A 24 -2.798 23.687 -16.443 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.872 20.858 -16.924 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.223 21.201 -17.185 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.703 22.258 -15.887 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -5.857 23.853 -16.999 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.441 23.943 -18.028 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.073 23.625 -19.635 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.620 21.959 -19.336 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.715 21.555 -18.391 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.129 25.024 -18.678 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.787 25.457 -18.249 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.843 22.119 -17.842 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.317 23.820 -17.778 1.00 0.00 H new ATOM 358 N ALA A 25 -2.678 22.923 -19.436 1.00 0.00 N ATOM 359 CA ALA A 25 -2.498 23.015 -20.879 1.00 0.00 C ATOM 360 C ALA A 25 -1.296 22.196 -21.336 1.00 0.00 C ATOM 361 O ALA A 25 -1.123 21.941 -22.528 1.00 0.00 O ATOM 362 CB ALA A 25 -2.339 24.469 -21.299 1.00 0.00 C ATOM 0 H ALA A 25 -2.521 23.797 -18.935 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.387 22.605 -21.358 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.205 24.523 -22.379 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.230 25.029 -21.015 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.468 24.898 -20.804 1.00 0.00 H new ATOM 368 N PHE A 26 -0.467 21.787 -20.381 1.00 0.00 N ATOM 369 CA PHE A 26 0.721 20.998 -20.686 1.00 0.00 C ATOM 370 C PHE A 26 0.361 19.774 -21.523 1.00 0.00 C ATOM 371 O PHE A 26 1.191 19.250 -22.266 1.00 0.00 O ATOM 372 CB PHE A 26 1.414 20.560 -19.394 1.00 0.00 C ATOM 373 CG PHE A 26 0.916 19.247 -18.862 1.00 0.00 C ATOM 374 CD1 PHE A 26 -0.388 19.117 -18.413 1.00 0.00 C ATOM 375 CD2 PHE A 26 1.752 18.143 -18.811 1.00 0.00 C ATOM 376 CE1 PHE A 26 -0.849 17.909 -17.922 1.00 0.00 C ATOM 377 CE2 PHE A 26 1.297 16.933 -18.322 1.00 0.00 C ATOM 378 CZ PHE A 26 -0.006 16.816 -17.878 1.00 0.00 C ATOM 0 H PHE A 26 -0.596 21.989 -19.390 1.00 0.00 H new ATOM 0 HA PHE A 26 1.403 21.623 -21.262 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.487 20.487 -19.573 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.269 21.329 -18.635 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.052 19.968 -18.447 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.771 18.229 -19.158 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.867 17.821 -17.573 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.959 16.080 -18.287 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.365 15.871 -17.497 1.00 0.00 H new ATOM 388 N HIS A 27 -0.884 19.324 -21.397 1.00 0.00 N ATOM 389 CA HIS A 27 -1.355 18.161 -22.141 1.00 0.00 C ATOM 390 C HIS A 27 -1.163 18.363 -23.641 1.00 0.00 C ATOM 391 O HIS A 27 -1.956 19.043 -24.294 1.00 0.00 O ATOM 392 CB HIS A 27 -2.829 17.897 -21.835 1.00 0.00 C ATOM 393 CG HIS A 27 -3.462 16.898 -22.754 1.00 0.00 C ATOM 394 ND1 HIS A 27 -4.632 17.143 -23.442 1.00 0.00 N ATOM 395 CD2 HIS A 27 -3.081 15.645 -23.098 1.00 0.00 C ATOM 396 CE1 HIS A 27 -4.943 16.084 -24.168 1.00 0.00 C ATOM 397 NE2 HIS A 27 -4.018 15.161 -23.977 1.00 0.00 N ATOM 0 H HIS A 27 -1.584 19.747 -20.787 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.767 17.298 -21.830 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.921 17.543 -20.808 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.379 18.836 -21.899 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.203 15.123 -22.746 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.807 15.989 -24.809 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.002 14.238 -24.412 1.00 0.00 H new ATOM 405 N CYS A 28 -0.106 17.767 -24.183 1.00 0.00 N ATOM 406 CA CYS A 28 0.192 17.881 -25.605 1.00 0.00 C ATOM 407 C CYS A 28 0.203 19.343 -26.043 1.00 0.00 C ATOM 408 O CYS A 28 -0.817 19.882 -26.472 1.00 0.00 O ATOM 409 CB CYS A 28 -0.836 17.100 -26.427 1.00 0.00 C ATOM 410 SG CYS A 28 -0.486 15.316 -26.553 1.00 0.00 S ATOM 0 H CYS A 28 0.559 17.199 -23.658 1.00 0.00 H new ATOM 0 HA CYS A 28 1.182 17.460 -25.778 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.821 17.236 -25.981 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.880 17.523 -27.431 1.00 0.00 H new ATOM 415 N ASP A 29 1.365 19.979 -25.932 1.00 0.00 N ATOM 416 CA ASP A 29 1.511 21.377 -26.317 1.00 0.00 C ATOM 417 C ASP A 29 2.389 21.511 -27.557 1.00 0.00 C ATOM 418 O ASP A 29 2.196 22.412 -28.372 1.00 0.00 O ATOM 419 CB ASP A 29 2.108 22.186 -25.164 1.00 0.00 C ATOM 420 CG ASP A 29 3.523 21.759 -24.829 1.00 0.00 C ATOM 421 OD1 ASP A 29 3.709 20.596 -24.413 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.445 22.586 -24.984 1.00 0.00 O ATOM 0 H ASP A 29 2.219 19.548 -25.578 1.00 0.00 H new ATOM 0 HA ASP A 29 0.521 21.769 -26.551 1.00 0.00 H new ATOM 0 HB2 ASP A 29 2.103 23.244 -25.426 1.00 0.00 H new ATOM 0 HB3 ASP A 29 1.479 22.073 -24.281 1.00 0.00 H new ATOM 427 N GLY A 30 3.355 20.607 -27.692 1.00 0.00 N ATOM 428 CA GLY A 30 4.249 20.642 -28.834 1.00 0.00 C ATOM 429 C GLY A 30 5.658 20.207 -28.482 1.00 0.00 C ATOM 430 O GLY A 30 6.288 19.455 -29.226 1.00 0.00 O ATOM 0 H GLY A 30 3.534 19.851 -27.031 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.857 19.994 -29.618 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.275 21.653 -29.240 1.00 0.00 H new ATOM 434 N LYS A 31 6.154 20.682 -27.344 1.00 0.00 N ATOM 435 CA LYS A 31 7.498 20.338 -26.894 1.00 0.00 C ATOM 436 C LYS A 31 7.529 20.134 -25.382 1.00 0.00 C ATOM 437 O LYS A 31 6.496 20.203 -24.716 1.00 0.00 O ATOM 438 CB LYS A 31 8.488 21.435 -27.291 1.00 0.00 C ATOM 439 CG LYS A 31 8.314 21.923 -28.719 1.00 0.00 C ATOM 440 CD LYS A 31 9.648 22.272 -29.356 1.00 0.00 C ATOM 441 CE LYS A 31 9.956 21.367 -30.539 1.00 0.00 C ATOM 442 NZ LYS A 31 8.942 21.506 -31.621 1.00 0.00 N ATOM 0 H LYS A 31 5.646 21.306 -26.717 1.00 0.00 H new ATOM 0 HA LYS A 31 7.788 19.404 -27.376 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.374 22.279 -26.611 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.503 21.059 -27.165 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.818 21.153 -29.310 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.665 22.799 -28.729 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.634 23.311 -29.686 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.441 22.184 -28.613 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.943 21.608 -30.933 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.990 20.330 -30.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.376 21.270 -32.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.148 20.860 -31.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.593 22.485 -31.646 1.00 0.00 H new ATOM 456 N ASP A 32 8.719 19.884 -24.848 1.00 0.00 N ATOM 457 CA ASP A 32 8.885 19.673 -23.415 1.00 0.00 C ATOM 458 C ASP A 32 8.411 20.890 -22.628 1.00 0.00 C ATOM 459 O ASP A 32 8.616 22.030 -23.046 1.00 0.00 O ATOM 460 CB ASP A 32 10.349 19.376 -23.087 1.00 0.00 C ATOM 461 CG ASP A 32 10.511 18.137 -22.230 1.00 0.00 C ATOM 462 OD1 ASP A 32 9.890 18.079 -21.148 1.00 0.00 O ATOM 463 OD2 ASP A 32 11.260 17.225 -22.639 1.00 0.00 O ATOM 0 H ASP A 32 9.583 19.822 -25.386 1.00 0.00 H new ATOM 0 HA ASP A 32 8.276 18.816 -23.126 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.907 19.248 -24.014 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.783 20.231 -22.569 1.00 0.00 H new ATOM 468 N ASP A 33 7.777 20.641 -21.487 1.00 0.00 N ATOM 469 CA ASP A 33 7.274 21.717 -20.641 1.00 0.00 C ATOM 470 C ASP A 33 8.065 21.800 -19.340 1.00 0.00 C ATOM 471 O ASP A 33 8.232 22.879 -18.770 1.00 0.00 O ATOM 472 CB ASP A 33 5.790 21.505 -20.338 1.00 0.00 C ATOM 473 CG ASP A 33 4.994 21.135 -21.574 1.00 0.00 C ATOM 474 OD1 ASP A 33 5.288 21.684 -22.656 1.00 0.00 O ATOM 475 OD2 ASP A 33 4.077 20.295 -21.458 1.00 0.00 O ATOM 0 H ASP A 33 7.599 19.703 -21.127 1.00 0.00 H new ATOM 0 HA ASP A 33 7.396 22.657 -21.180 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.683 20.718 -19.592 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.377 22.415 -19.903 1.00 0.00 H new ATOM 480 N CYS A 34 8.550 20.654 -18.874 1.00 0.00 N ATOM 481 CA CYS A 34 9.322 20.595 -17.639 1.00 0.00 C ATOM 482 C CYS A 34 10.803 20.841 -17.911 1.00 0.00 C ATOM 483 O CYS A 34 11.398 21.773 -17.372 1.00 0.00 O ATOM 484 CB CYS A 34 9.135 19.237 -16.960 1.00 0.00 C ATOM 485 SG CYS A 34 9.521 19.237 -15.179 1.00 0.00 S ATOM 0 H CYS A 34 8.422 19.753 -19.334 1.00 0.00 H new ATOM 0 HA CYS A 34 8.958 21.379 -16.975 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.103 18.913 -17.097 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.769 18.503 -17.458 1.00 0.00 H new ATOM 490 N GLY A 35 11.392 19.996 -18.752 1.00 0.00 N ATOM 491 CA GLY A 35 12.799 20.138 -19.082 1.00 0.00 C ATOM 492 C GLY A 35 13.619 18.938 -18.653 1.00 0.00 C ATOM 493 O GLY A 35 14.744 18.750 -19.112 1.00 0.00 O ATOM 0 H GLY A 35 10.921 19.216 -19.210 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.904 20.280 -20.158 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.193 21.034 -18.602 1.00 0.00 H new ATOM 497 N ASN A 36 13.054 18.123 -17.767 1.00 0.00 N ATOM 498 CA ASN A 36 13.742 16.936 -17.273 1.00 0.00 C ATOM 499 C ASN A 36 13.365 15.707 -18.096 1.00 0.00 C ATOM 500 O ASN A 36 14.130 14.748 -18.184 1.00 0.00 O ATOM 501 CB ASN A 36 13.402 16.700 -15.800 1.00 0.00 C ATOM 502 CG ASN A 36 13.750 15.296 -15.344 1.00 0.00 C ATOM 503 OD1 ASN A 36 14.815 14.771 -15.670 1.00 0.00 O ATOM 504 ND2 ASN A 36 12.850 14.680 -14.586 1.00 0.00 N ATOM 0 H ASN A 36 12.122 18.263 -17.377 1.00 0.00 H new ATOM 0 HA ASN A 36 14.815 17.102 -17.370 1.00 0.00 H new ATOM 0 HB2 ASN A 36 13.940 17.422 -15.186 1.00 0.00 H new ATOM 0 HB3 ASN A 36 12.338 16.877 -15.643 1.00 0.00 H new ATOM 0 HD21 ASN A 36 13.028 13.734 -14.250 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.981 15.153 -14.340 1.00 0.00 H new ATOM 511 N GLY A 37 12.181 15.746 -18.699 1.00 0.00 N ATOM 512 CA GLY A 37 11.724 14.631 -19.508 1.00 0.00 C ATOM 513 C GLY A 37 10.669 13.799 -18.805 1.00 0.00 C ATOM 514 O GLY A 37 10.734 12.570 -18.810 1.00 0.00 O ATOM 0 H GLY A 37 11.530 16.529 -18.642 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.318 15.009 -20.446 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.574 13.997 -19.761 1.00 0.00 H new ATOM 518 N ALA A 38 9.696 14.469 -18.197 1.00 0.00 N ATOM 519 CA ALA A 38 8.624 13.784 -17.487 1.00 0.00 C ATOM 520 C ALA A 38 7.260 14.161 -18.056 1.00 0.00 C ATOM 521 O ALA A 38 6.458 13.292 -18.397 1.00 0.00 O ATOM 522 CB ALA A 38 8.685 14.105 -16.001 1.00 0.00 C ATOM 0 H ALA A 38 9.628 15.487 -18.182 1.00 0.00 H new ATOM 0 HA ALA A 38 8.761 12.711 -17.621 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.878 13.586 -15.483 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.644 13.779 -15.597 1.00 0.00 H new ATOM 0 HB3 ALA A 38 8.577 15.180 -15.856 1.00 0.00 H new ATOM 528 N ASP A 39 7.004 15.461 -18.154 1.00 0.00 N ATOM 529 CA ASP A 39 5.737 15.953 -18.682 1.00 0.00 C ATOM 530 C ASP A 39 5.526 15.481 -20.117 1.00 0.00 C ATOM 531 O ASP A 39 4.392 15.331 -20.570 1.00 0.00 O ATOM 532 CB ASP A 39 5.694 17.481 -18.623 1.00 0.00 C ATOM 533 CG ASP A 39 6.520 18.125 -19.719 1.00 0.00 C ATOM 534 OD1 ASP A 39 7.764 18.124 -19.604 1.00 0.00 O ATOM 535 OD2 ASP A 39 5.923 18.631 -20.691 1.00 0.00 O ATOM 0 H ASP A 39 7.657 16.193 -17.875 1.00 0.00 H new ATOM 0 HA ASP A 39 4.934 15.551 -18.065 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.660 17.816 -18.706 1.00 0.00 H new ATOM 0 HB3 ASP A 39 6.060 17.815 -17.652 1.00 0.00 H new ATOM 540 N GLU A 40 6.626 15.249 -20.826 1.00 0.00 N ATOM 541 CA GLU A 40 6.561 14.796 -22.211 1.00 0.00 C ATOM 542 C GLU A 40 5.658 13.572 -22.340 1.00 0.00 C ATOM 543 O GLU A 40 4.921 13.433 -23.316 1.00 0.00 O ATOM 544 CB GLU A 40 7.962 14.467 -22.730 1.00 0.00 C ATOM 545 CG GLU A 40 8.789 15.695 -23.071 1.00 0.00 C ATOM 546 CD GLU A 40 8.329 16.372 -24.348 1.00 0.00 C ATOM 547 OE1 GLU A 40 7.243 16.988 -24.336 1.00 0.00 O ATOM 548 OE2 GLU A 40 9.057 16.285 -25.359 1.00 0.00 O ATOM 0 H GLU A 40 7.573 15.367 -20.465 1.00 0.00 H new ATOM 0 HA GLU A 40 6.140 15.602 -22.811 1.00 0.00 H new ATOM 0 HB2 GLU A 40 8.490 13.881 -21.978 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.874 13.841 -23.618 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.733 16.406 -22.247 1.00 0.00 H new ATOM 0 HG3 GLU A 40 9.835 15.407 -23.173 1.00 0.00 H new ATOM 555 N GLU A 41 5.723 12.688 -21.349 1.00 0.00 N ATOM 556 CA GLU A 41 4.913 11.476 -21.354 1.00 0.00 C ATOM 557 C GLU A 41 3.431 11.811 -21.212 1.00 0.00 C ATOM 558 O GLU A 41 3.041 12.977 -21.254 1.00 0.00 O ATOM 559 CB GLU A 41 5.347 10.542 -20.222 1.00 0.00 C ATOM 560 CG GLU A 41 6.842 10.277 -20.190 1.00 0.00 C ATOM 561 CD GLU A 41 7.305 9.406 -21.342 1.00 0.00 C ATOM 562 OE1 GLU A 41 7.224 9.865 -22.501 1.00 0.00 O ATOM 563 OE2 GLU A 41 7.747 8.267 -21.085 1.00 0.00 O ATOM 0 H GLU A 41 6.328 12.789 -20.534 1.00 0.00 H new ATOM 0 HA GLU A 41 5.064 10.973 -22.309 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.043 10.975 -19.269 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.821 9.593 -20.324 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.376 11.227 -20.220 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.102 9.795 -19.248 1.00 0.00 H new ATOM 570 N ASN A 42 2.611 10.779 -21.045 1.00 0.00 N ATOM 571 CA ASN A 42 1.171 10.964 -20.899 1.00 0.00 C ATOM 572 C ASN A 42 0.568 11.567 -22.163 1.00 0.00 C ATOM 573 O ASN A 42 -0.533 12.118 -22.138 1.00 0.00 O ATOM 574 CB ASN A 42 0.871 11.863 -19.698 1.00 0.00 C ATOM 575 CG ASN A 42 -0.118 11.232 -18.736 1.00 0.00 C ATOM 576 OD1 ASN A 42 -1.246 11.702 -18.592 1.00 0.00 O ATOM 577 ND2 ASN A 42 0.304 10.162 -18.072 1.00 0.00 N ATOM 0 H ASN A 42 2.918 9.807 -21.007 1.00 0.00 H new ATOM 0 HA ASN A 42 0.719 9.986 -20.734 1.00 0.00 H new ATOM 0 HB2 ASN A 42 1.799 12.081 -19.170 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.474 12.815 -20.050 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -0.316 9.695 -17.410 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.248 9.807 -18.224 1.00 0.00 H new ATOM 584 N CYS A 43 1.297 11.460 -23.269 1.00 0.00 N ATOM 585 CA CYS A 43 0.836 11.994 -24.545 1.00 0.00 C ATOM 586 C CYS A 43 1.467 11.239 -25.711 1.00 0.00 C ATOM 587 O CYS A 43 1.562 11.758 -26.822 1.00 0.00 O ATOM 588 CB CYS A 43 1.169 13.484 -24.648 1.00 0.00 C ATOM 589 SG CYS A 43 -0.292 14.569 -24.716 1.00 0.00 S ATOM 0 H CYS A 43 2.210 11.008 -23.307 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.245 11.865 -24.595 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.780 13.769 -23.792 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.773 13.650 -25.540 1.00 0.00 H new ATOM 594 N GLY A 44 1.896 10.008 -25.449 1.00 0.00 N ATOM 595 CA GLY A 44 2.512 9.200 -26.486 1.00 0.00 C ATOM 596 C GLY A 44 2.034 7.762 -26.461 1.00 0.00 C ATOM 597 O GLY A 44 2.237 7.081 -25.457 1.00 0.00 O ATOM 0 H GLY A 44 1.828 9.556 -24.537 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.292 9.636 -27.461 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.595 9.222 -26.364 1.00 0.00 H new TER 601 GLY A 44 HETATM 602 CA CA A 101 4.566 17.941 -23.292 1.00 0.00 CA